Gaussian 09 GINC-KIMIK2075 CBGUSER 000177596 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24372.inp" -scrdir="/scratch/" chk=000177596.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 6 9 15 18 18 5 27 28 6 10 11 8 8 9 12 19 14 20 21 22 23 24 25 13 26 15 16 15 29 17 30 18 31 1.3583 1.363 1.4146 1.3906 1.226 1.5042 1.0195 1.0196 1.4693 1.5662 1.569 1.3756 1.42 1.3918 1.4088 1.0811 1.3927 1.0963 1.0965 1.0966 1.0963 1.0965 1.0966 1.4038 1.0867 1.3948 1.4546 1.3978 1.083 1.335 1.0846 1.4738 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 15 5 5 27 4 4 4 6 6 10 1 1 5 8 8 9 6 6 7 1 1 7 5 5 5 20 20 21 5 5 5 23 23 24 7 7 13 12 12 15 9 9 15 2 2 13 13 13 17 16 16 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 18 27 28 28 6 10 11 10 11 11 5 8 8 9 12 12 7 19 19 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 15 16 16 15 29 29 13 14 14 17 30 30 18 31 31 3 17 17 106.906 121.9109 109.3477 109.1069 106.643 114.975 103.9187 103.939 112.4029 113.4896 107.2232 116.222 110.7424 133.0356 105.7447 135.4857 118.7696 106.4003 126.4464 127.1532 110.2066 125.5387 124.2546 111.796 110.4061 111.1013 107.7887 108.1779 107.4016 110.9021 110.9371 111.6135 107.6983 107.3946 108.1261 118.8156 120.1206 121.0638 119.7996 121.4371 118.7633 115.3176 122.1091 122.5733 120.2266 116.7304 123.0429 120.442 118.958 120.6 121.951 120.6367 117.4124 122.0367 116.7062 121.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 6 6 18 18 15 15 27 27 27 28 28 28 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 10 10 10 1 1 5 5 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 26 26 12 12 16 16 12 12 15 15 9 9 29 29 13 13 30 30 16 16 31 31 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 9 9 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 5 8 7 14 13 14 3 17 6 10 11 6 10 11 1 8 1 8 1 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 19 7 19 6 19 6 19 1 14 1 14 13 26 13 26 15 29 15 29 15 16 15 16 2 14 2 14 17 30 17 30 2 13 2 13 18 31 18 31 2 3 2 3 -179.961 0.0153 -0.0292 -179.9964 0.0189 179.984 179.9316 -0.029 -58.8678 64.4018 176.4765 57.4203 -179.3101 -67.2354 -151.4032 28.6272 89.9749 -89.9948 -31.9197 148.1107 55.3216 175.3101 -65.6391 -179.742 -59.7536 59.2972 -54.3513 65.6372 -175.312 -172.2044 68.1558 -52.5002 62.1897 -57.4501 -178.1061 -62.5455 177.8147 57.1586 0.004 -179.8862 179.9749 0.0847 -0.0211 179.8681 179.9462 -0.1646 0.0314 179.9991 -179.9425 0.0252 -179.9396 0.0114 0.0245 179.9755 179.9155 -0.0288 -0.0472 -179.9916 -0.0488 179.9424 -179.9993 -0.0082 179.9888 0.026 -0.0026 -179.9654 -179.9927 0.0005 -0.0015 179.9918 -179.943 0.021 0.001 179.9651 -0.0099 -179.9975 179.997 0.0094 0.0248 -179.9361 -179.9872 0.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7878 LenP2D= 26130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.20D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00238 0.00240 0.00381 0.01278 0.01433 0.01736 0.01754 0.01816 0.01971 0.02002 0.02006 0.02037 0.02073 0.02091 0.02115 0.02152 0.02169 0.02197 0.02308 0.02938 0.05072 0.05227 0.05492 0.05498 0.05629 0.05679 0.05834 0.06000 0.15208 0.15714 0.15755 0.15836 0.15988 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16023 0.16061 0.16230 0.16974 0.20232 0.22451 0.23137 0.23902 0.24116 0.24607 0.24956 0.25006 0.25348 0.25824 0.26191 0.27129 0.29435 0.32535 0.34066 0.34069 0.34078 0.34102 0.34148 0.34225 0.34887 0.35222 0.35444 0.35489 0.35642 0.35886 0.36101 0.37976 0.39186 0.41212 0.41635 0.41938 0.43593 0.44418 0.44717 0.45215 0.45659 0.46869 0.47325 0.50989 0.51867 0.59321 0.90936 RFO step: Lambda=-5.32951543D-07. 1 2 0.00096282 0.00000057 0.00000168 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.71750 2.65144 2.64705 2.75811 2.35280 2.78671 1.93528 1.93531 2.88259 2.93530 2.93504 2.60919 2.75200 2.71107 2.65884 2.05452 2.64044 2.08438 2.08408 2.09018 2.08421 2.09011 2.08444 2.68731 2.07002 2.71881 2.73708 2.66440 2.06274 2.60162 2.07235 2.76335 2.06508 1.85460 2.13209 2.00854 2.00840 1.98042 1.94362 1.89263 1.89351 1.90742 1.90707 1.91953 2.02677 1.92422 2.33219 1.85068 2.36300 2.06950 1.87952 2.19071 2.21296 1.91576 2.19344 2.17399 1.90117 1.93409 1.93537 1.91078 1.89484 1.88709 1.93354 1.93614 1.90127 1.88685 1.91054 1.89501 2.07861 2.11890 2.08568 2.09056 2.14520 2.04742 2.01691 2.15378 2.11250 2.11339 2.03300 2.13680 2.12509 2.06704 2.09105 2.13460 2.13258 2.01600 2.04102 2.01377 2.22840 3.14082 0.00057 -0.00005 3.14086 0.00092 -3.14028 3.14081 -0.00161 -1.18037 0.91896 3.00334 1.17206 -3.01180 -0.92741 -3.13914 0.00070 1.05346 -2.08988 -1.04768 2.09217 1.04859 -3.13148 -1.03563 -3.11288 -1.00977 1.08609 -1.01939 1.08373 -3.10361 3.13362 1.03793 -1.04704 1.01157 -1.08412 3.11410 -1.08213 3.10536 1.02040 -0.00086 -3.14125 -3.14078 0.00201 0.00080 3.14118 -3.14156 -0.00118 -0.00046 -3.14137 -3.14144 0.00084 -3.14133 -0.00043 -0.00057 3.14032 -3.14143 -0.00032 -0.00062 3.14048 0.00018 -3.14142 -3.14073 0.00086 -3.14115 0.00002 0.00045 -3.14156 3.14053 -0.00126 -0.00107 3.14033 3.14137 0.00018 0.00025 -3.14094 0.00032 -3.14145 -3.14107 0.00034 0.00099 -3.14153 -3.14044 0.00023 0.00022 0.00016 -0.00007 -0.00012 0.00003 0.00006 0.00005 0.00006 0.00018 -0.00003 -0.00002 -0.00011 -0.00001 -0.00009 -0.00004 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00011 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00004 -0.00008 0.00002 0.00006 0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00007 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00024 0.00029 -0.00003 -0.00016 0.00017 -0.00003 0.00007 0.00007 0.00037 -0.00019 -0.00016 -0.00007 0.00007 0.00006 -0.00006 -0.00001 -0.00005 0.00004 -0.00001 0.00002 -0.00005 0.00000 0.00003 0.00004 0.00002 0.00011 -0.00007 0.00005 0.00000 0.00005 0.00002 -0.00008 -0.00001 -0.00007 -0.00001 -0.00041 -0.00043 -0.00029 -0.00013 -0.00001 0.00016 -0.00029 0.00001 0.00027 0.00004 0.00001 -0.00007 0.00002 0.00003 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2.35299 2.78707 1.93552 1.93557 2.88333 2.93510 2.93486 2.60897 2.75199 2.71094 2.65870 2.05453 2.64027 2.08442 2.08405 2.09014 2.08417 2.09009 2.08446 2.68735 2.07003 2.71882 2.73696 2.66450 2.06272 2.60162 2.07232 2.76330 2.06503 1.85425 2.13212 2.00799 2.00818 1.97980 1.94354 1.89276 1.89371 1.90687 1.90691 1.92001 2.02650 1.92434 2.33235 1.85077 2.36294 2.06948 1.87958 2.19102 2.21258 1.91583 2.19328 2.17407 1.90159 1.93402 1.93547 1.91043 1.89469 1.88714 1.93354 1.93601 1.90165 1.88699 1.91053 1.89461 2.07870 2.11902 2.08547 2.09045 2.14531 2.04742 2.01689 2.15401 2.11228 2.11338 2.03302 2.13678 2.12503 2.06723 2.09092 2.13454 2.13252 2.01612 2.04115 2.01388 2.22816 3.14106 -0.00048 0.00003 -3.14155 0.00085 -3.14039 3.14037 -0.00128 -1.17869 0.92000 3.00514 1.17190 -3.01259 -0.92745 -3.14089 0.00064 1.05195 -2.08971 -1.04934 2.09218 1.04814 -3.13215 -1.03622 -3.11368 -1.01078 1.08515 -1.02043 1.08247 -3.10479 3.13277 1.03698 -1.04765 1.01080 -1.08499 3.11356 -1.08243 3.10497 1.02033 0.00073 -3.14101 -3.14079 0.00065 -0.00069 3.14106 3.14052 -0.00093 0.00040 -3.14121 -3.14088 0.00070 3.14131 -0.00059 -0.00071 3.14057 3.14122 -0.00079 -0.00036 3.14081 0.00044 -3.14114 -3.14085 0.00076 -3.14132 -0.00011 0.00026 3.14147 3.14069 -0.00105 -0.00089 3.14056 3.14129 0.00006 0.00011 -3.14112 0.00041 -3.14140 -3.14103 0.00034 0.00066 -3.14101 -3.14073 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000039 0.003679 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.465779e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 6 9 15 18 18 5 27 28 6 10 11 8 8 9 12 19 14 20 21 22 23 24 25 13 26 15 16 15 29 17 30 18 31 1.438 1.4031 1.4008 1.4595 1.245 1.4747 1.0241 1.0241 1.5254 1.5533 1.5532 1.3807 1.4563 1.4346 1.407 1.0872 1.3973 1.103 1.1028 1.1061 1.1029 1.106 1.103 1.4221 1.0954 1.4387 1.4484 1.4099 1.0916 1.3767 1.0966 1.4623 1.0928 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 15 5 5 27 4 4 4 6 6 10 1 1 5 8 8 9 6 6 7 1 1 7 5 5 5 20 20 21 5 5 5 23 23 24 7 7 13 12 12 15 9 9 15 2 2 13 13 13 17 16 16 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 18 27 28 28 6 10 11 10 11 11 5 8 8 9 12 12 7 19 19 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 15 16 16 15 29 29 13 14 14 17 30 30 18 31 31 3 17 17 106.2609 122.16 115.0808 115.0728 113.4698 111.361 108.4397 108.4904 109.287 109.2671 109.9809 116.1254 110.2498 133.6247 106.0359 135.3902 118.5739 107.6884 125.5185 126.7931 109.7649 125.6746 124.5605 108.929 110.8154 110.8883 109.4798 108.5663 108.1224 110.7835 110.9328 108.9348 108.1086 109.4657 108.576 119.0954 121.404 119.5006 119.7803 122.9111 117.3086 115.5603 123.4022 121.0375 121.0883 116.4821 122.4296 121.759 118.4328 119.8082 122.3036 122.1881 115.5083 116.9416 115.3804 127.678 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 6 6 18 18 15 15 27 27 27 28 28 28 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 10 10 10 1 1 5 5 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 26 26 12 12 16 16 12 12 15 15 9 9 29 29 13 13 30 30 16 16 31 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 9 9 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 5 8 7 14 13 14 3 17 6 10 11 6 10 11 1 8 1 8 1 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 19 7 19 6 19 6 19 1 14 1 14 13 26 13 26 15 29 15 29 15 16 15 16 2 14 2 14 17 30 17 30 2 13 2 13 18 31 18 31 2 3 2 179.9555 0.0329 -0.0027 -180.0422 0.0525 -179.9247 179.9554 -0.092 -67.6304 52.6523 172.0788 67.154 -172.5633 -53.1368 -179.8593 0.0403 60.3588 -119.7416 -60.0274 119.8722 60.08 -179.4204 -59.3369 -178.3549 -57.8553 62.2282 -58.4066 62.0931 -177.8235 179.5431 59.4688 -59.9908 57.9589 -62.1154 178.425 -62.0015 177.9241 58.4645 -0.0493 -179.9806 -179.9533 0.1154 0.046 179.9761 180.0021 -0.0677 -0.0262 -179.9872 -179.9911 0.0479 180.0153 -0.0249 -0.0327 179.9271 180.0095 -0.0183 -0.0357 179.9365 0.0101 -179.9901 -179.9505 0.0493 -179.9745 0.0014 0.0258 180.0016 179.939 -0.0721 -0.0612 179.9276 179.9874 0.0105 0.0145 -179.9624 0.0184 -179.9918 -179.9703 0.0195 0.0567 -179.9967 -179.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838359 0.000000 7.127024 2.290359 0.000000 3.684611 8.270329 10.501928 0.000000 2.401550 7.183649 9.458342 1.504198 0.000000 1.358316 5.828279 8.078166 2.507527 1.469279 0.000000 2.259481 4.190649 6.272868 4.439699 3.695854 2.238718 0.000000 2.249619 5.566923 7.686965 3.118373 2.609536 1.375591 1.420046 0.000000 1.362971 3.643818 5.905185 4.652357 3.557277 2.186198 1.391799 2.241928 0.000000 3.269492 7.880300 10.130392 2.418496 1.566236 2.523085 4.527785 3.483869 4.379472 0.000000 2.800182 7.509624 9.788791 2.421051 1.569020 2.541324 4.650049 3.839321 4.117086 2.523924 0.000000 3.574228 3.717760 5.481705 5.704653 5.081785 3.638275 1.408836 2.618115 2.410262 5.853926 6.043273 0.000000 4.108630 2.435805 4.077958 6.842928 6.041942 4.573357 2.421179 3.814612 2.755349 6.794829 6.791618 1.403833 0.000000 2.450286 2.394545 4.684885 5.989502 4.824106 3.537056 2.461449 3.591461 1.392681 5.564918 5.136673 2.854988 2.454663 0.000000 3.656852 1.414627 3.577066 6.936044 5.912169 4.507935 2.776143 4.158840 2.357619 6.650259 6.391819 2.421217 1.394772 1.397804 0.000000 5.563234 2.807377 3.562101 8.162942 7.446425 5.977954 3.768623 5.095780 4.209129 8.172799 8.231527 2.493350 1.454625 3.761526 2.452320 0.000000 6.349449 2.438843 2.355945 9.255888 8.428645 6.965708 4.843135 6.231630 4.992393 9.139450 9.070107 3.703331 2.421996 4.199784 2.803104 1.335022 0.000000 6.085767 1.390591 1.226049 9.361866 8.364635 6.955028 5.075565 6.493957 4.809183 9.059464 8.791023 4.255671 2.851960 3.690386 2.452469 2.456994 1.473803 0.000000 3.290002 6.427368 8.447290 3.047412 3.027479 2.197304 2.244964 1.081146 3.294145 3.775404 4.410097 3.080189 4.431090 4.605469 5.013371 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13225 0.85933 0.95109 0.87535 1.02350 1.21235 1.24008 0.15444 0.32200 0.44007 1.13231 0.85934 0.94903 0.88310 0.98804 1.22343 1.23887 0.11153 0.38039 0.45559 1.13250 0.85916 0.97717 0.84768 1.10923 1.26701 1.01251 0.25564 0.36972 0.36311 1.15953 0.83079 0.85583 0.81714 1.14584 0.94171 0.93921 0.50829 0.19401 0.13599 1.17437 0.81392 0.72590 0.57870 0.84431 0.84269 0.87082 0.00470 0.03771 0.06873 1.17440 0.81376 0.77825 0.32440 0.90346 0.82214 0.83066 -0.21609 -0.06473 0.22082 1.17422 0.81387 0.75477 0.36174 0.94097 0.91559 0.81494 -0.13366 -0.19245 0.22462 1.17420 0.81405 0.73616 0.55737 0.89872 0.94631 0.83976 0.12737 0.22208 0.26586 1.17428 0.81380 0.77146 0.29347 0.81356 0.93561 0.85333 -0.01347 -0.01243 0.19134 1.17427 0.81421 0.72912 0.68933 0.92451 0.92699 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-1.0238 -0.5869 -31.3738 26.5098 -5.8079 -5.0496 88.7787 9.3250 7.9857 -4.4436 -0.9782 1.7856 -8429.4888 -787.6306 -269.5516 472.8733 -86.2688 -10.1598 -5.8981 28.5194 -4.6452 -1304.1864 -1190.1299 -197.7776 -3.6320 4.4584 -28.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875595 0.000000 7.183630 2.308037 0.000000 3.790324 8.372319 10.632359 0.000000 2.515284 7.323258 9.622846 1.474661 0.000000 1.438041 5.913653 8.192773 2.477937 1.525402 0.000000 2.321248 4.221524 6.346363 4.441322 3.804937 2.291089 0.000000 2.312749 5.630364 7.793819 3.038236 2.671977 1.380724 1.456297 0.000000 1.403080 3.643861 5.933657 4.744169 3.693572 2.273004 1.434638 2.309385 0.000000 3.013635 7.711013 9.994095 2.456909 1.553294 2.510937 4.615952 3.680865 4.262335 0.000000 3.010001 7.707786 9.991604 2.457579 1.553158 2.510514 4.615056 3.681228 4.259377 2.544359 0.000000 3.633236 3.761761 5.582662 5.685373 5.184698 3.685936 1.406996 2.649119 2.443095 5.977864 5.977057 0.000000 4.175879 2.472512 4.161880 6.879787 6.175162 4.650301 2.438808 3.868010 2.784726 6.832299 6.830537 1.422065 0.000000 2.491504 2.389859 4.696515 6.110498 4.971323 3.632584 2.506953 3.663153 1.397263 5.370466 5.366895 2.901470 2.496703 0.000000 3.713566 1.400758 3.597108 7.035500 6.064142 4.605740 2.820886 4.236546 2.374929 6.554592 6.551685 2.474788 1.438730 1.409942 0.000000 5.624078 2.827875 3.657086 8.191004 7.576932 6.052399 3.788223 5.153454 4.230600 8.242292 8.240746 2.521581 1.448398 3.783051 2.465741 0.000000 6.441059 2.469447 2.431895 9.347906 8.603977 7.085022 4.906655 6.333093 5.044139 9.176361 9.174548 3.777249 2.468264 4.243847 2.835146 1.376720 0.000000 6.194529 1.459528 1.245049 9.507918 8.567719 7.101566 5.159640 6.614132 4.878022 9.011535 9.009171 4.342387 2.920546 3.756809 2.503758 2.487047 1.462304 0.000000 3.360290 6.495025 8.565787 2.894752 3.072612 2.198323 2.280213 1.087205 3.365834 4.145935 4.148132 3.111320 4.482894 4.681095 5.094727 5.610096 6.888565 7.351220 0.000000 4.013940 8.765989 11.052940 2.691156 2.177366 3.463634 5.657201 4.624572 5.315671 1.103008 2.754277 7.027908 7.912996 6.409797 7.625623 9.326014 10.266855 10.085919 4.962213 0.000000 2.678967 7.167315 9.427070 3.423432 2.201475 2.748471 4.641927 4.014942 3.960405 1.102850 2.813359 5.989113 6.635217 4.854527 6.136112 8.059785 8.860196 8.530164 4.703278 1.801171 0.000000 3.391814 7.753874 9.985186 2.716307 2.204830 2.786434 4.573516 3.651075 4.409050 1.106077 3.515043 5.831264 6.729255 5.523385 6.577137 8.076938 9.047749 8.976009 3.995916 1.793584 1.788446 0.000000 2.674989 7.164388 9.425048 3.423734 2.201000 2.748323 4.641680 4.015820 3.957660 2.812119 1.102917 5.989062 6.634132 4.850991 6.133590 8.058997 8.859084 8.528324 4.705808 3.134616 2.631370 3.835247 0.000000 3.385326 7.747032 9.979537 2.718867 2.205245 2.785653 4.571483 3.651779 4.403167 3.515412 1.106038 5.829350 6.725350 5.516157 6.571004 8.073425 9.043582 8.970683 4.000399 3.764902 3.836128 4.375744 1.788313 0.000000 4.011606 8.763509 11.051029 2.691366 2.177345 3.463406 5.656495 4.624736 5.313578 2.754818 1.103040 7.027198 7.911581 6.407194 7.623407 9.324714 10.265387 10.084090 4.963719 2.503920 3.136848 3.764676 1.801094 1.793687 0.000000 4.508516 4.648507 6.226958 5.920926 5.682471 4.273064 2.187631 3.015802 3.451665 6.553316 6.553072 1.095406 2.180904 3.996715 3.465631 2.760960 4.131570 4.986069 3.094298 7.561965 6.715419 6.318602 6.715986 6.317952 7.561605 0.000000 4.164188 8.530375 10.750262 1.024104 2.122205 2.819351 4.514094 3.106119 4.975331 2.670916 3.391595 5.660432 6.907353 6.347515 7.175319 8.160839 9.357241 9.602216 2.779260 2.962379 3.702308 2.496083 4.269095 3.708641 3.615572 5.792396 0.000000 4.160140 8.524262 10.744270 1.024120 2.122127 2.815664 4.507897 3.100300 4.969802 3.391522 2.675193 5.653659 6.900585 6.341992 7.169057 8.153818 9.350490 9.595982 2.773856 3.617760 4.269535 3.705000 3.705956 2.502577 2.967907 5.785287 1.712606 0.000000 2.825684 2.616826 4.784992 6.610225 5.324786 4.180157 3.505271 4.498565 2.196159 5.541554 5.537401 3.992994 3.485979 1.091557 2.183227 4.648870 4.868640 4.076107 5.561747 6.514763 4.835953 5.800634 4.831427 5.792346 6.511764 5.088181 6.918298 6.913553 0.000000 6.233821 3.924465 4.566784 8.368389 7.937176 6.437012 4.149303 5.361007 4.889186 8.679852 8.678634 2.752783 2.193858 4.678759 3.456872 1.096640 2.144524 3.477532 5.611102 9.746532 8.623420 8.446559 8.623037 8.443818 9.745415 2.537730 8.265107 8.257735 5.619883 0.000000 7.521520 3.443631 2.693909 10.330745 9.642633 8.119159 5.900229 7.298673 6.121482 10.229370 10.227723 4.683842 3.472015 5.334938 3.927120 2.166197 1.092792 2.169989 7.776044 11.322051 9.933646 10.065854 9.932751 10.062002 11.320685 4.862902 10.307642 10.300764 5.931405 2.504131 0.000000 1.4357899 0.1796450 0.1655916 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 198 198 198 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7856 LenP2D= 25927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.284250720865 -820.187388679924 0.096862040941 -820.474905974295 -0.287517294371 -820.531827866342 -0.056921892046 -820.627954309446 -0.096126443104 -820.639603603936 -0.011649294490 -820.641515441853 -0.001911837917 -820.641814373105 -0.000298931252 -820.641840752127 -0.000026379022 -820.641842914237 -0.000002162110 -820.641872482861 -0.000029568624 -820.641872635778 -0.000000152917 -820.641872684805 -0.000000049028 -820.641872831930 -0.000000147124 -820.641872844209 -0.000000012279 -820.641872845096 -0.000000000887 -820.641872845127 -0.000000000031 -820.641872845137 -0.000000000010 -820.641872845 18 8.178314689441e+02 -4.393866232591e+03 1.515369099270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56876676e+00 1.84458391e+00 -3.49034202e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004178403 -0.045197882 0.001442190 -0.018489901 -0.015591215 0.000163920 0.023401813 -0.031240931 0.000278160 0.013366986 0.000155078 0.002874844 -0.062513289 -0.017044641 0.001394581 -0.019630971 0.027824378 -0.003057808 0.019517521 0.026839296 0.000441353 -0.017266351 0.014987102 -0.000647444 0.030850674 -0.023249961 0.000829988 0.011075304 -0.002793097 0.000829111 0.011439432 0.000506812 0.005401435 -0.011010784 0.001908238 -0.000163520 0.004276967 0.032290749 -0.000307217 -0.001163282 -0.003341729 -0.000078428 0.007353858 -0.028413143 0.000181980 -0.030150799 0.010428871 -0.000077442 0.020115404 -0.013280633 0.000087468 0.005897913 0.039603031 -0.000290738 -0.002068733 0.003644268 -0.000511112 -0.003336665 0.000096290 -0.005715137 0.003758216 -0.003969598 0.003174647 0.001163507 0.006261493 0.002571889 0.004350194 -0.003540050 0.001499337 0.002324215 0.000353780 -0.006083536 -0.003632520 0.006215403 0.002220457 0.002454301 0.005538862 0.000008187 -0.004023414 0.011940361 0.007813401 -0.000260028 -0.000195323 -0.014321865 0.002273565 -0.005899959 0.000080291 -0.001622549 0.007856407 -0.000061359 0.007371013 -0.002692256 0.000022369 0.062513289 0.014408749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.665313738769 -820.665345350344 -0.000031611575 -820.665335334549 0.000010015794 -820.665346472568 -0.000011138018 -820.665346923081 -0.000000450514 -820.665346932040 -0.000000008958 -820.665346934888 -0.000000002848 -820.665346935017 -0.000000000129 -820.665346935028 -0.000000000010 -820.665346934998 0.000000000030 -820.665346935 10 8.167812312822e+02 -4.362080139789e+03 1.500338576175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837452 -18.822880 -18.758650 -13.988495 -10.033464 -9.993584 -9.984148 -9.975396 -9.968745 -9.948736 -9.944491 -9.937775 -9.936567 -9.934078 -9.930730 -9.922923 -9.893895 -9.893764 -1.025819 -1.013853 -0.947813 -0.830791 -0.808975 -0.763212 -0.745952 -0.711524 -0.694645 -0.677441 -0.630568 -0.613150 -0.594507 -0.584385 -0.555096 -0.534661 -0.501862 -0.483276 -0.475171 -0.457797 -0.444168 -0.426884 -0.424259 -0.422029 -0.416679 -0.407356 -0.405347 -0.395850 -0.374562 -0.363764 -0.360914 -0.358181 -0.345916 -0.339529 -0.339000 -0.330164 -0.316338 -0.316059 -0.313455 -0.303489 -0.283803 -0.262603 -0.232148 -0.222642 -0.205119 -0.197852 -0.106211 -0.066480 -0.040054 -0.010501 0.038229 0.041659 0.045773 0.059260 0.084019 0.096094 0.100122 0.109612 0.112883 0.113543 0.120239 0.123726 0.124473 0.136071 0.140194 0.147193 0.154979 0.162263 0.179187 0.180269 0.186130 0.191460 0.192137 0.193675 0.202039 0.214711 0.220554 0.229739 0.234548 0.250691 0.264862 0.269930 0.272676 0.284573 0.297060 0.297538 0.301295 0.308751 0.312462 0.315697 0.319111 0.325052 0.329269 0.345874 0.348103 0.359046 0.361431 0.368211 0.374410 0.379389 0.382540 0.384596 0.401946 0.403756 0.404571 0.418571 0.439739 0.447721 0.455778 0.461894 0.465954 0.482481 0.492407 0.498681 0.522358 0.528176 0.532488 0.549761 0.564949 0.569037 0.574651 0.599440 0.614131 0.656101 0.667512 0.678870 0.698349 0.706853 0.733621 0.739107 0.759266 0.766824 0.767791 0.786459 0.814506 0.820240 0.853672 0.868759 0.896642 0.913604 0.938686 0.942038 0.944167 0.952833 0.955106 0.989140 1.002127 1.021294 1.022116 1.032747 1.069036 1.087698 1.101965 1.110225 1.110563 1.143000 1.146505 1.172709 1.203314 1.234178 1.252989 1.291186 1.348220 1.352029 1.381680 1.403606 1.438054 1.664474 1.731658 1.793793 22.259149 22.418849 22.451571 22.481604 22.525940 22.563420 22.588059 22.624667 22.627591 22.666487 22.691492 22.712371 22.728909 22.772476 31.483683 41.505295 41.542792 41.552609 29.115487 29.114959 29.116800 22.048710 15.957263 15.955279 15.953488 15.954967 15.960855 15.954355 15.953413 15.952725 15.954078 15.954341 15.953115 15.953400 15.955992 15.956075 2.468796 2.506031 2.736110 1.704489 1.645037 1.647542 1.753325 1.704662 1.744908 1.735799 1.335935 1.733589 1.795928 1.522875 1.539299 1.733446 1.540886 1.381039 1.512028 1.245593 1.443111 1.683227 1.371564 1.319234 1.295092 1.496851 1.358748 1.353305 2.031597 1.775212 1.150341 1.850757 1.193306 1.488904 1.313916 1.616274 1.490597 1.668410 1.244408 2.089952 1.487427 1.550500 2.451109 1.538143 1.642743 1.733271 1.729019 1.703783 1.830923 1.716442 1.937033 2.111545 1.637517 1.991460 1.426695 1.433790 1.749711 1.459523 1.298527 1.258588 1.343153 1.208173 1.550399 1.621102 1.462697 1.551328 1.374762 1.826962 1.943474 1.025766 1.043861 0.989888 1.470737 1.405798 1.458922 1.412034 1.886613 1.716020 1.287474 1.703272 1.381764 1.379378 1.735239 1.385090 1.394460 1.638856 1.659475 2.437684 1.289209 1.527140 1.166632 1.428252 1.893467 1.401145 1.955442 1.586363 2.114468 2.049385 2.385131 2.390163 1.782488 2.237620 1.702222 2.263674 1.407582 2.184937 1.829107 2.072676 2.313258 1.693118 2.488766 2.166642 2.355529 1.608854 2.601586 1.522044 2.528479 2.236391 2.396411 2.664471 1.685668 2.604988 3.170423 2.806544 2.506839 2.231286 2.204946 2.245498 2.653919 2.268256 2.003668 2.245430 2.701262 2.521848 2.737989 2.710655 2.550611 2.684812 2.880225 3.077976 2.660454 2.887210 3.109070 2.910520 2.878181 2.931997 2.637553 2.980140 2.881857 2.973005 2.651954 2.831028 2.750905 2.897347 2.626393 2.862019 2.594792 2.632966 3.035599 3.153851 2.583477 2.873757 3.100736 2.955989 2.980957 3.097993 3.476455 5.177820 5.386841 5.498767 57.408723 57.407465 57.408041 57.404373 57.403635 57.408342 57.401953 57.398348 57.401739 57.388117 57.396430 57.398682 57.391361 57.383047 80.072932 105.846223 105.841152 105.840902 8.167812312822D+02 PT2499S 2017-09-14T14:41:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.210454 -0.221622 -0.193721 -0.528339 0.038160 0.412921 0.325380 -0.581874 0.179039 -0.705741 -0.718589 -0.618181 0.405704 -0.526450 0.215963 -0.273608 -0.335612 0.102475 0.275281 0.251660 0.221217 0.211125 0.224679 0.212715 0.247863 0.260945 0.261478 0.257650 0.294487 0.254564 0.260885 0.00000 -9.99358 -9.98415 -9.97540 -9.96874 -9.94874 -9.94449 -9.93778 -9.93657 -9.93408 -9.93073 -9.92292 -9.89389 -9.89376 -1.02582 -1.01385 -0.94781 -0.83079 -0.80898 -0.76321 -0.74595 -0.71152 -0.69465 -0.67744 -0.63057 -0.61315 -0.59451 -0.58438 -0.55510 -0.53466 -0.50186 -0.48328 -0.47517 -0.45780 -0.44417 -0.42688 -0.42426 -0.42203 -0.41668 -0.40736 -0.40535 -0.39585 -0.37456 -0.36376 -0.36091 -0.35818 -0.34592 -0.33953 -0.33900 -0.33016 -0.31634 -0.31606 -0.31345 -0.30349 -0.28380 -0.26260 -0.23215 -0.22264 -0.20512 -0.19785 -0.10621 -0.06648 -0.04005 -0.01050 0.03823 0.04166 0.04577 0.05926 0.08402 0.09609 0.10012 0.10961 0.11288 0.11354 0.12024 0.12373 0.12447 0.13607 0.14019 0.14719 0.15498 0.16226 0.17919 0.18027 0.18613 0.19146 0.19214 0.19367 0.20204 0.21471 0.22055 0.22974 0.23455 0.25069 0.26486 0.26993 0.27268 0.28457 0.29706 0.29754 0.30129 0.30875 0.31246 0.31570 0.31911 0.32505 0.32927 0.34587 0.34810 0.35905 0.36143 0.36821 0.37441 0.37939 0.38254 0.38460 0.40195 0.40376 0.40457 0.41857 0.43974 0.44772 0.45578 0.46189 0.46595 0.48248 0.49241 0.49868 0.52236 0.52818 0.53249 0.54976 0.56495 0.56904 0.57465 0.59944 0.61413 0.65610 0.66751 0.67887 0.69835 0.70685 0.73362 0.73911 0.75927 0.76682 0.76779 0.78646 0.81451 0.82024 0.85367 0.86876 0.89664 0.91360 0.93869 0.94204 0.94417 0.95283 0.95511 0.98914 1.00213 1.02129 1.02212 1.03275 1.06904 1.08770 1.10196 1.11023 1.11056 1.14300 1.14651 1.17271 1.20331 1.23418 1.25299 1.29119 1.34822 1.35203 1.38168 1.40361 1.43805 1.66447 1.73166 1.79379 22.25915 22.41885 22.45157 22.48160 22.52594 22.56342 22.58806 22.62467 22.62759 22.66649 22.69149 22.71237 22.72891 22.77248 31.48368 41.50529 41.54279 41.55261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.98117 1.21079 1.22744 0.13957 0.38639 0.45437 1.13255 0.85912 0.98036 0.85452 1.12725 1.21070 1.03197 0.28479 0.34902 0.36653 1.15928 0.83116 0.82913 0.77524 1.18536 0.94920 0.95171 0.53811 0.21703 0.14929 1.17441 0.81393 0.72963 0.55200 0.82177 0.82731 0.89386 0.02138 0.00001 0.07064 1.17461 0.81372 0.78001 0.38254 0.87981 0.79148 0.80571 -0.17814 -0.06713 0.20507 1.17430 0.81394 0.75267 0.40305 0.92719 0.89194 0.81426 -0.11519 -0.18292 0.20503 1.17426 0.81407 0.73709 0.57339 0.88609 0.93615 0.83438 0.12384 0.22054 0.26951 1.17439 0.81384 0.77104 0.34435 0.80295 0.91210 0.83580 -0.02150 -0.01375 0.18283 1.17426 0.81426 0.72708 0.69677 0.93024 0.92092 0.85418 0.22920 0.22525 0.13090 1.17426 0.81426 0.72707 0.69664 0.93190 0.88804 0.88541 0.23058 0.17850 0.17613 1.17433 0.81396 0.74344 0.62079 0.90955 0.93216 0.78088 0.17745 0.20441 0.24225 1.17427 0.81397 0.75007 0.41011 0.92426 0.89072 0.82222 -0.11312 -0.27163 0.19858 1.17425 0.81411 0.74183 0.57930 0.89490 0.94887 0.81690 0.12509 0.18437 0.23537 1.17442 0.81384 0.76885 0.37000 0.81319 0.89899 0.82308 -0.03318 -0.01057 0.18628 1.17444 0.81397 0.76081 0.53197 0.92370 0.94092 0.73132 -0.00793 0.17441 0.22483 1.17434 0.81415 0.75264 0.53188 0.95836 0.87539 0.79540 0.11559 0.05580 0.23774 1.17462 0.81394 0.80148 0.25795 0.78013 0.89657 0.76963 0.07264 0.15242 0.16703 0.51105 0.21016 0.50868 0.25037 0.50891 0.26035 0.51045 0.27899 0.50889 0.26049 0.51044 0.27886 0.50867 0.25045 0.51370 0.23069 0.50128 0.22439 0.50129 0.22447 0.50542 0.20445 0.51397 0.23933 0.50862 0.23836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.272263 -0.243924 -0.196807 -0.585513 0.095063 0.412318 0.315748 -0.569319 0.197941 -0.703057 -0.702801 -0.599215 0.400558 -0.514988 0.195104 -0.268438 -0.311288 0.113588 0.278785 0.240952 0.230739 0.210565 0.230627 0.210695 0.240881 0.255612 0.274333 0.274240 0.290134 0.246702 0.253028 0.00000 -1.83998777e+00 1.95105774e+00 -5.26362055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6768 4.9591 -1.3379 6.9466 -125.9388 -97.8239 -105.2084 14.3109 -4.3817 -1.2994 -16.2818 11.8332 4.4486 14.3109 -4.3817 -1.2994 -60.3534 24.1314 -18.8079 -8.4698 96.8797 -33.8261 2.0187 -0.8980 -14.1875 6.1072 -8342.9373 -778.6554 -324.6885 444.8010 -210.6657 -16.6454 48.9302 -37.9886 73.3208 -1317.8935 -1223.0883 -197.9399 45.1113 -37.0449 -29.9891 0 -820.6653469 3.935E-9 8.558E-5 -12.1051148,8.7976814,3.3074335,10.6397801,-3.2576932,-0.9660446 C01 [X(C14H13N1O3)] -1.8399878 1.9510577 -0.5263621 @ -0.000048955 -0.000321331 0.000125624 0.000046324 0.000107337 -0.000010924 0.000045317 0.000011959 0.000031015 -0.000036214 -0.000041553 0.000002559 -0.000195973 -0.000176429 0.000024581 0.000143741 0.000344717 -0.000221918 0.000017303 -0.000088730 -0.000043611 -0.000071338 -0.000080827 0.000183217 0.000211320 0.000208585 0.000010453 0.000079536 0.000088086 -0.000047938 0.000047974 0.000040377 0.000041524 -0.000073144 -0.000034942 -0.000020617 0.000057516 -0.000016528 0.000016889 -0.000142869 -0.000003390 -0.000016764 0.000094508 -0.000008690 0.000006634 -0.000032427 0.000004649 0.000007886 0.000030661 -0.000016718 0.000037601 -0.000180914 -0.000088216 -0.000078163 0.000041375 0.000015029 -0.000016190 0.000002676 -0.000029652 0.000041795 -0.000032150 -0.000011370 -0.000011304 -0.000013837 -0.000021415 -0.000004926 -0.000016028 0.000011811 -0.000003704 -0.000034006 0.000020022 -0.000000767 0.000003489 -0.000019231 -0.000052797 0.000017520 -0.000002447 0.000012702 0.000018577 0.000051371 0.000027715 -0.000001059 0.000056444 -0.000043600 0.000023304 0.000007651 -0.000011082 0.000026508 -0.000019471 0.000012915 -0.000028736 0.000012903 0.000001194 230.15469999999988 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000177596 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30337.inp" -scrdir="/scratch/" chk=000177596-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000106 0.012040 0.003024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.049945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.2950028805 206 484 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875595 0.000000 7.183631 2.308037 0.000000 3.790323 8.372319 10.632360 0.000000 2.515283 7.323258 9.622846 1.474661 0.000000 1.438040 5.913653 8.192773 2.477937 1.525402 0.000000 2.321248 4.221525 6.346363 4.441322 3.804936 2.291089 0.000000 2.312748 5.630363 7.793820 3.038236 2.671977 1.380724 1.456296 0.000000 1.403080 3.643861 5.933657 4.744169 3.693572 2.273004 1.434638 2.309385 0.000000 3.013635 7.711013 9.994095 2.456908 1.553295 2.510937 4.615952 3.680865 4.262335 0.000000 3.010000 7.707786 9.991604 2.457579 1.553158 2.510514 4.615056 3.681227 4.259377 2.544359 0.000000 3.633236 3.761761 5.582662 5.685373 5.184697 3.685936 1.406996 2.649119 2.443095 5.977864 5.977056 0.000000 4.175879 2.472512 4.161881 6.879786 6.175161 4.650301 2.438808 3.868010 2.784726 6.832299 6.830537 1.422065 0.000000 2.491504 2.389860 4.696516 6.110498 4.971322 3.632583 2.506953 3.663152 1.397262 5.370466 5.366895 2.901470 2.496703 0.000000 3.713566 1.400758 3.597108 7.035500 6.064142 4.605740 2.820886 4.236545 2.374928 6.554592 6.551684 2.474788 1.438730 1.409942 0.000000 5.624078 2.827875 3.657086 8.191005 7.576931 6.052399 3.788223 5.153454 4.230599 8.242292 8.240745 2.521581 1.448399 3.783051 2.465741 0.000000 6.441059 2.469446 2.431895 9.347906 8.603977 7.085022 4.906654 6.333093 5.044138 9.176361 9.174548 3.777249 2.468264 4.243847 2.835146 1.376719 0.000000 6.194530 1.459527 1.245049 9.507918 8.567718 7.101566 5.159641 6.614131 4.878022 9.011535 9.009170 4.342387 2.920547 3.756809 2.503758 2.487047 1.462304 0.000000 3.360290 6.495026 8.565787 2.894752 3.072612 2.198323 2.280213 1.087206 3.365834 4.145935 4.148132 3.111320 4.482893 4.681095 5.094727 5.610096 6.888565 7.351221 0.000000 4.013940 8.765989 11.052940 2.691156 2.177367 3.463634 5.657202 4.624572 5.315671 1.103009 2.754277 7.027908 7.912996 6.409797 7.625623 9.326015 10.266855 10.085919 4.962214 0.000000 2.678967 7.167315 9.427070 3.423432 2.201476 2.748471 4.641928 4.014941 3.960405 1.102850 2.813359 5.989113 6.635217 4.854527 6.136111 8.059785 8.860195 8.530163 4.703279 1.801172 0.000000 3.391814 7.753875 9.985187 2.716306 2.204829 2.786434 4.573516 3.651075 4.409051 1.106077 3.515043 5.831264 6.729255 5.523385 6.577137 8.076939 9.047749 8.976009 3.995916 1.793583 1.788446 0.000000 2.674989 7.164388 9.425049 3.423733 2.200999 2.748323 4.641680 4.015819 3.957661 2.812119 1.102916 5.989061 6.634132 4.850991 6.133590 8.058997 8.859084 8.528325 4.705808 3.134616 2.631370 3.835247 0.000000 3.385326 7.747033 9.979538 2.718867 2.205245 2.785653 4.571484 3.651779 4.403168 3.515412 1.106039 5.829350 6.725350 5.516157 6.571004 8.073425 9.043582 8.970683 4.000400 3.764902 3.836128 4.375744 1.788312 0.000000 4.011606 8.763509 11.051029 2.691365 2.177345 3.463406 5.656495 4.624736 5.313579 2.754818 1.103040 7.027198 7.911581 6.407194 7.623406 9.324714 10.265386 10.084089 4.963719 2.503920 3.136848 3.764675 1.801094 1.793687 0.000000 4.508516 4.648507 6.226958 5.920926 5.682470 4.273064 2.187631 3.015802 3.451665 6.553317 6.553072 1.095406 2.180904 3.996715 3.465631 2.760960 4.131570 4.986069 3.094299 7.561965 6.715419 6.318602 6.715986 6.317952 7.561605 0.000000 4.164187 8.530375 10.750262 1.024104 2.122205 2.819351 4.514093 3.106119 4.975330 2.670916 3.391596 5.660432 6.907353 6.347515 7.175319 8.160838 9.357240 9.602215 2.779259 2.962379 3.702309 2.496082 4.269094 3.708641 3.615572 5.792395 0.000000 4.160139 8.524263 10.744270 1.024120 2.122127 2.815664 4.507897 3.100301 4.969802 3.391523 2.675194 5.653659 6.900585 6.341993 7.169058 8.153818 9.350490 9.595982 2.773856 3.617760 4.269535 3.704999 3.705955 2.502577 2.967907 5.785287 1.712606 0.000000 2.825685 2.616827 4.784993 6.610225 5.324785 4.180158 3.505271 4.498565 2.196159 5.541554 5.537401 3.992994 3.485979 1.091557 2.183226 4.648870 4.868639 4.076107 5.561747 6.514764 4.835952 5.800634 4.831428 5.792346 6.511764 5.088181 6.918297 6.913554 0.000000 6.233821 3.924465 4.566784 8.368389 7.937176 6.437012 4.149302 5.361007 4.889186 8.679852 8.678634 2.752783 2.193858 4.678759 3.456872 1.096640 2.144523 3.477532 5.611102 9.746533 8.623420 8.446559 8.623037 8.443818 9.745415 2.537730 8.265106 8.257735 5.619883 0.000000 7.521521 3.443632 2.693909 10.330746 9.642633 8.119159 5.900229 7.298674 6.121482 10.229371 10.227723 4.683843 3.472015 5.334938 3.927121 2.166198 1.092792 2.169990 7.776045 11.322052 9.933646 10.065854 9.932752 10.062003 11.320686 4.862902 10.307642 10.300765 5.931405 2.504131 0.000000 C14H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:10,11,16,17,12,8,14,13,7,15,9,6,18,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OOO1NCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;;s6s7;s1s7;s5;s5;s7;s12;s9;s2s13s14;s13;s16;s2s3s17;s8;s10;s10;s10;s11;s11;s11;s12;s4;s4;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4357900 0.1796450 0.1655916 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7856 LenP2D= 25927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.320821087979 -820.183371628313 0.137449459666 -820.478921583344 -0.295549955031 -820.436662426489 0.042259156855 -820.625473690721 -0.188811264232 -820.661435840948 -0.035962150227 -820.664314941214 -0.002879100266 -820.665215810758 -0.000900869544 -820.665277470406 -0.000061659648 -820.665282553047 -0.000005082641 -820.665358371050 -0.000075818003 -820.665357857173 0.000000513878 -820.665358754904 -0.000000897732 -820.665358805584 -0.000000050679 -820.665358836279 -0.000000030695 -820.665358839854 -0.000000003576 -820.665358839958 -0.000000000104 -820.665358840007 -0.000000000048 -820.665358839995 0.000000000011 -820.665358840 19 8.167811985245e+02 -4.362080119257e+03 1.500338559012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 9.65D+02 1.91D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 3.32D+02 2.52D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 1.69D+00 1.39D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 1.96D-03 3.66D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 3.64D-07 5.33D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 2.34D-11 4.09D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 2.99D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.341 -3.896 156.573 0.001 -0.007 88.528 614.999 -26.665 348.380 0.041 -0.036 134.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.400S 2017-09-14T14:49:17.000+02:00 -18.83746 -18.82289 -18.75865 -13.98850 -10.03346 -9.99360 -9.98415 -9.97538 -9.96874 -9.94874 -9.94450 -9.93777 -9.93657 -9.93408 -9.93074 -9.92291 -9.89389 -9.89376 -1.02582 -1.01386 -0.94782 -0.83079 -0.80898 -0.76322 -0.74595 -0.71152 -0.69464 -0.67744 -0.63056 -0.61315 -0.59451 -0.58439 -0.55510 -0.53466 -0.50186 -0.48328 -0.47517 -0.45780 -0.44417 -0.42689 -0.42426 -0.42203 -0.41668 -0.40736 -0.40535 -0.39585 -0.37456 -0.36377 -0.36091 -0.35818 -0.34591 -0.33953 -0.33900 -0.33016 -0.31634 -0.31606 -0.31345 -0.30349 -0.28381 -0.26260 -0.23215 -0.22264 -0.20512 -0.19785 -0.10621 -0.06649 -0.04006 -0.01050 0.03823 0.04165 0.04576 0.05926 0.08402 0.09610 0.10012 0.10960 0.11288 0.11354 0.12024 0.12372 0.12447 0.13607 0.14020 0.14719 0.15498 0.16226 0.17919 0.18027 0.18613 0.19147 0.19213 0.19368 0.20203 0.21472 0.22056 0.22974 0.23460 0.25069 0.26489 0.26995 0.27268 0.28457 0.29708 0.29752 0.30129 0.30875 0.31244 0.31570 0.31913 0.32503 0.32921 0.34585 0.34807 0.35905 0.36141 0.36821 0.37440 0.37938 0.38254 0.38456 0.40195 0.40377 0.40455 0.41855 0.43976 0.44771 0.45576 0.46186 0.46594 0.48247 0.49240 0.49865 0.52235 0.52815 0.53248 0.54976 0.56495 0.56904 0.57472 0.59943 0.61413 0.65612 0.66750 0.67888 0.69833 0.70685 0.73362 0.73909 0.75927 0.76682 0.76780 0.78646 0.81451 0.82026 0.85366 0.86877 0.89667 0.91361 0.93868 0.94209 0.94417 0.95282 0.95514 0.98913 1.00213 1.02130 1.02215 1.03274 1.06905 1.08767 1.10197 1.11027 1.11057 1.14303 1.14651 1.17272 1.20331 1.23420 1.25299 1.29119 1.34820 1.35203 1.38166 1.40360 1.43805 1.66446 1.73165 1.79377 22.25915 22.41885 22.45158 22.48160 22.52594 22.56342 22.58807 22.62468 22.62759 22.66649 22.69150 22.71237 22.72891 22.77248 31.48368 41.50529 41.54278 41.55261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.272266 -0.243879 -0.196818 -0.585470 0.095029 0.412319 0.315851 -0.569257 0.197765 -0.703032 -0.702755 -0.599054 0.400600 -0.514981 0.194816 -0.268373 -0.311268 0.113638 0.278733 0.240938 0.230727 0.210556 0.230604 0.210682 0.240866 0.255599 0.274329 0.274234 0.290128 0.246717 0.253023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.272266 -0.243879 -0.196818 -0.036908 0.095029 0.412319 0.315851 -0.290524 0.197765 -0.020811 -0.020603 -0.343455 0.400600 -0.224854 0.194816 -0.021656 -0.058245 0.113638 0.00000 -1.84698308e+00 2.01416278e+00 1.63892419e-03 3.16341166e+02 -3.89649581e+00 1.56573152e+02 1.35754936e-03 -6.61323786e-03 8.85280500e+01 0.0003 0.0004 0.0009 3.2008 3.5922 7.2934 43.1441 48.3348 95.2199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9124 48.2692 95.2197 107.4017 130.8860 184.6542 210.1617 218.2826 240.5720 259.4441 263.1123 301.3622 314.2634 326.4243 370.1737 378.1067 407.8159 410.6321 442.1928 460.4675 463.5517 486.2786 530.8847 534.8026 590.1245 610.3302 642.4056 667.5430 699.2798 712.7279 739.3930 749.9701 780.4520 816.5872 822.0390 832.6847 837.5340 867.1747 871.2351 890.1293 897.4072 931.6986 987.6455 988.6514 990.3033 1035.2857 1037.0128 1045.6315 1080.8859 1146.8471 1165.5529 1202.6627 1212.8138 1226.3701 1242.3072 1253.4372 1282.0457 1294.8073 1373.2843 1374.7872 1391.1197 1407.4818 1454.4361 1458.6403 1465.2565 1465.3799 1473.3856 1485.8732 1568.7222 1580.4110 1609.2138 1631.3543 1635.7653 1686.0915 2987.1985 2989.6824 3083.2622 3087.8404 3108.6972 3113.6184 3131.6027 3143.9257 3186.6690 3192.9850 3232.2473 3460.2931 3595.7502 3.8080 4.9536 6.0158 4.4274 4.8964 5.0621 1.0666 3.0603 4.0523 1.2712 4.4140 1.8839 3.1096 1.7857 3.5626 3.2688 4.9143 3.0820 3.0314 4.4461 3.8077 2.5350 2.9280 3.3068 6.9639 3.6707 3.8548 4.6562 7.6103 6.2977 6.2893 3.4083 7.0669 6.6523 1.3958 3.4605 1.4886 1.4946 3.2354 5.1825 1.5678 1.6340 1.3224 1.8104 1.2379 1.5005 3.4005 2.7594 3.7757 1.5147 1.8901 2.3673 2.0680 1.9812 1.6183 3.7595 2.2611 4.0833 1.1961 2.4513 1.2089 4.3136 5.0135 1.0526 5.1476 1.0512 1.0648 1.0664 8.7007 8.0184 7.3404 1.1182 7.4998 10.7421 1.0358 1.0366 1.0988 1.0976 1.1016 1.1008 1.0905 1.0926 1.0955 1.0940 1.0977 1.0441 1.0991 0.0041 0.0068 0.0321 0.0301 0.0494 0.1017 0.0278 0.0859 0.1382 0.0504 0.1800 0.1008 0.1809 0.1121 0.2876 0.2753 0.4816 0.3062 0.3492 0.5554 0.4821 0.3532 0.4862 0.5572 1.4289 0.8056 0.9373 1.2225 2.1926 1.8849 2.0258 1.1295 2.5361 2.6135 0.5557 1.4137 0.6152 0.6622 1.4469 2.4194 0.7439 0.8357 0.7600 1.0426 0.7153 0.9476 2.1546 1.7776 2.5990 1.1738 1.5129 2.0174 1.7922 1.7556 1.4715 3.4801 2.1896 4.0334 1.3290 2.7297 1.3784 5.0348 6.2486 1.3195 6.5116 1.3299 1.3620 1.3872 12.6152 11.7999 11.1995 1.7533 11.8234 17.9930 5.4455 5.4588 6.1542 6.1659 6.2723 6.2878 6.3012 6.3631 6.5543 6.5716 6.7568 7.3660 8.3725 1.8130 0.3099 0.8090 0.2041 1.1910 0.7214 2.1194 2.5657 1.2406 0.1089 0.1480 35.0619 6.1128 12.0369 2.0972 5.3287 7.7517 4.6512 7.1734 31.1458 2.2616 174.8881 121.6367 56.7228 23.9328 62.4179 0.0034 5.6579 27.9571 0.6272 1.5879 6.5892 4.0333 5.1339 36.8136 16.6812 0.9141 30.0529 49.7623 28.0832 68.5157 2.0799 0.7664 10.1766 0.5367 0.0569 42.9745 129.7754 142.5545 11.3050 4.2246 37.5971 31.5338 18.6904 7.8251 37.2223 6.8905 78.7877 21.2923 14.0320 14.1826 22.5927 11.4156 6.4080 54.2858 1.2507 8.6325 13.1115 45.6676 66.2270 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